4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C96H94N16O13 — CID 159066917

About 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 159066917) has the molecular formula C96H94N16O13 and a molecular weight of 1679.91 g/mol. Its IUPAC name is 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• PubChem CID: 159066917
• Molecular Formula: C96H94N16O13
• Molecular Weight: 1679.91 g/mol
• Exact Mass: 1678.72
• IUPAC Name: 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• SMILES: CN1CCN(C(=O)c2ccc(-c3cc4c(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)nccc4[nH]3)cc2)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)NC5COC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C33H34N6O4.C32H31N5O4.C31H29N5O5/c1-37-14-16-39(17-15-37)33(42)23-4-2-22(3-5-23)29-19-27-28(36-29)8-11-35-32(27)24-6-7-30(25(18-24)20-34)43-26-9-12-38(13-10-26)31(41)21-40;33-19-24-17-23(7-8-29(24)41-25-10-15-36(16-11-25)30(39)20-38)31-26-18-28(35-27(26)9-12-34-31)21-3-5-22(6-4-21)32(40)37-13-1-2-14-37;32-15-22-13-21(5-6-28(22)41-24-8-11-36(12-9-24)29(38)16-37)30-25-14-27(35-26(25)7-10-33-30)19-1-3-20(4-2-19)31(39)34-23-17-40-18-23/h2-8,11,18-19,26,36,40H,9-10,12-17,21H2,1H3;3-9,12,17-18,25,35,38H,1-2,10-11,13-16,20H2;1-7,10,13-14,23-24,35,37H,8-9,11-12,16-18H2,(H,34,39)
• InChIKey: JZEADFJLFKBWED-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 388.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1679.91
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 159066917) is 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is CN1CCN(C(=O)c2ccc(-c3cc4c(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)nccc4[nH]3)cc2)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)NC5COC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.

What is the InChIKey of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The InChIKey is JZEADFJLFKBWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4.C32H31N5O4.C31H29N5O5/c1-37-14-16-39(17-15-37)33(42)23-4-2-22(3-5-23)29-19-27-28(36-29)8-11-35-32(27)24-6-7-30(25(18-24)20-34)43-26-9-12-38(13-10-26)31(41)21-40;33-19-24-17-23(7-8-29(24)41-25-10-15-36(16-11-25)30(39)20-38)31-26-18-28(35-27(26)9-12-34-31)21-3-5-22(6-4-21)32(40)37-13-1-2-14-37;32-15-22-13-21(5-6-28(22)41-24-8-11-36(12-9-24)29(38)16-37)30-25-14-27(35-26(25)7-10-33-30)19-1-3-20(4-2-19)31(39)34-23-17-40-18-23/h2-8,11,18-19,26,36,40H,9-10,12-17,21H2,1H3;3-9,12,17-18,25,35,38H,1-2,10-11,13-16,20H2;1-7,10,13-14,23-24,35,37H,8-9,11-12,16-18H2,(H,34,39).

What are the key properties of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 1679.91 g/mol, XLogP of 11.14, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 159066917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).